bis(carbamothioic S-acid);methane;1-sulfanylpiperidine

C9H25N3O2S3 — CID 173456524

IUPACbis(carbamothioic S-acid);methane;1-sulfanylpiperidine
SMILESC.C.NC(=O)S.NC(=O)S.SN1CCCCC1
InChIInChI=1S/C5H11NS.2CH3NOS.2CH4/c7-6-4-2-1-3-5-6;2*2-1(3)4;;/h7H,1-5H2;2*(H3,2,3,4);2*1H4
InChIKeyRMQSVOKBGZNBNO-UHFFFAOYSA-N
MW303.52 g/mol
LogP2.58
Rot. Bonds

About bis(carbamothioic S-acid);methane;1-sulfanylpiperidine

bis(carbamothioic S-acid);methane;1-sulfanylpiperidine (PubChem CID 173456524) has the molecular formula C9H25N3O2S3 and a molecular weight of 303.52 g/mol. Its IUPAC name is bis(carbamothioic S-acid);methane;1-sulfanylpiperidine.

Molecular Properties

Compound Namebis(carbamothioic S-acid);methane;1-sulfanylpiperidine
PubChem CID173456524
Molecular FormulaC9H25N3O2S3
Molecular Weight303.52 g/mol
Exact Mass303.11
IUPAC Namebis(carbamothioic S-acid);methane;1-sulfanylpiperidine
SMILESC.C.NC(=O)S.NC(=O)S.SN1CCCCC1
InChIInChI=1S/C5H11NS.2CH3NOS.2CH4/c7-6-4-2-1-3-5-6;2*2-1(3)4;;/h7H,1-5H2;2*(H3,2,3,4);2*1H4
InChIKeyRMQSVOKBGZNBNO-UHFFFAOYSA-N
XLogP2.58
TPSA89.42 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.52
LogP ≤ 52.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

sodium;carbamothioic S-acid;hydride;piperidin-1-ylcarbamothioic S-acid
CID 173214577
sodium;carbamothioic S-acid;hydride;pyrrolidin-1-ylcarbamothioic S-acid
CID 173274602
bis(carbamothioic S-acid);hydrazine
CID 175156320
CID 87646890
CID 87646890
carbamothioic S-acid;hafnium
CID 89401322
ethane;piperidine-1-carboxamide
CID 176963561
methanethiol;pyrrolidine-1-carboxamide
CID 155736349
2-oxo-2-piperidin-1-ylacetamide
CID 22394328
bis(carbamothioic S-acid);methanethiol
CID 173288560
CID 174610830
CID 174610830
formic acid;1-piperidin-1-ylpiperidine;urea
CID 174160275
(2S)-2-pyrrolidin-1-ylpropanamide
CID 39248173

Frequently Asked Questions

What is the IUPAC name of bis(carbamothioic S-acid);methane;1-sulfanylpiperidine?
The IUPAC name of bis(carbamothioic S-acid);methane;1-sulfanylpiperidine (CID 173456524) is bis(carbamothioic S-acid);methane;1-sulfanylpiperidine.
What is the SMILES notation for bis(carbamothioic S-acid);methane;1-sulfanylpiperidine?
The canonical SMILES for bis(carbamothioic S-acid);methane;1-sulfanylpiperidine is C.C.NC(=O)S.NC(=O)S.SN1CCCCC1.
What is the InChIKey of bis(carbamothioic S-acid);methane;1-sulfanylpiperidine?
The InChIKey is RMQSVOKBGZNBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NS.2CH3NOS.2CH4/c7-6-4-2-1-3-5-6;2*2-1(3)4;;/h7H,1-5H2;2*(H3,2,3,4);2*1H4.
What are the key properties of bis(carbamothioic S-acid);methane;1-sulfanylpiperidine?
bis(carbamothioic S-acid);methane;1-sulfanylpiperidine has a molecular weight of 303.52 g/mol, XLogP of 2.58, 0 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbamothioic S-acid);methane;1-sulfanylpiperidine is sourced from PubChem (CID 173456524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).